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CAS 58605-12-2 METHYL 2,4-DINITROPHENYLACETATE molecular structure lightbox
CAS RN: 58605-12-2

METHYL 2,4-DINITROPHENYLACETATE

  • Product code: SSC-166891
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 58605-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

58605-12-2 / methyl 2-(2,4-dinitrophenyl)acetate

Standard CAS: 58605-12-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58605-12-2
Multi CAS
Yes
Molecular Formula
C9H8N2O6
Molecular Weight
240.170000
Exact Mass
240.038236
InChI
InChI=1S/C9H8N2O6/c1-17-9(12)4-6-2-3-7(10(13)14)5-8(6)11(15)16/h2-3,5H,4H2,1H3
InChIKey
HTANURMJHZJJSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
55.47
TPSA
112.58

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
1.4
Consensus LogP
1.23
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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